MMsINC Database Search


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MMsINC code: MMs01725387

Type: Neutral
Formula: C₂₁H₃₆NO+

SMILES:

OC(CC[N+](CC)(CC)CC)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.268 kcal/mol

Physical Properties
Molecular Weight: 318.525 g/mol	logS: -4.28118	SlogP: 5.0326	Reactive groups: 0

Topological Properties
Globularity: 0.172241	Sterimol/B1: 2.54575	Sterimol/B2: 5.59342	Sterimol/B3: 5.78119
Sterimol/B4: 6.25951	Sterimol/L: 14.7194

Surface and Volume Properties
Accessible surface: 573.16	Positive charged surface: 426.112	Negative charged surface: 147.048	Volume: 357.75
Hydrophobic surface: 485.181	Hydrophilic surface: 87.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.